diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium

C21H35N4O3+ — CID 7545103

IUPACdiethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium
SMILESCC[NH+](CC)CCC[C@@H](C)NC(=O)N[C@H]1CC(=O)N(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H34N4O3/c1-5-24(6-2)13-7-8-16(3)22-21(27)23-17-14-20(26)25(15-17)18-9-11-19(28-4)12-10-18/h9-12,16-17H,5-8,13-15H2,1-4H3,(H2,22,23,27)/p+1/t16-,17+/m1/s1
InChIKeyOSEJNJNIXQLKJO-SJORKVTESA-O
MW391.54 g/mol
LogP1.19
Rot. Bonds10

About diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium

diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium (PubChem CID 7545103) has the molecular formula C21H35N4O3+ and a molecular weight of 391.54 g/mol. Its IUPAC name is diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium.

Molecular Properties

Compound Namediethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium
PubChem CID7545103
Molecular FormulaC21H35N4O3+
Molecular Weight391.54 g/mol
Exact Mass391.27
IUPAC Namediethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium
SMILESCC[NH+](CC)CCC[C@@H](C)NC(=O)N[C@H]1CC(=O)N(c2ccc(OC)cc2)C1
InChIInChI=1S/C21H34N4O3/c1-5-24(6-2)13-7-8-16(3)22-21(27)23-17-14-20(26)25(15-17)18-9-11-19(28-4)12-10-18/h9-12,16-17H,5-8,13-15H2,1-4H3,(H2,22,23,27)/p+1/t16-,17+/m1/s1
InChIKeyOSEJNJNIXQLKJO-SJORKVTESA-O
XLogP1.19
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R)-4-[[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]-diethylazanium
CID 7546029
1-[5-(diethylamino)pentan-2-yl]-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969867
1-ethyl-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7244162
1-ethyl-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18572695
1-[(2S)-butan-2-yl]-3-[(3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545865
1-[(2R)-5-(diethylamino)pentan-2-yl]-3-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7546039
1-butan-2-yl-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970288
1-[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(3-methoxypropyl)urea
CID 7544981
1-[2-(4-methoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564273
1-(4-bromophenyl)-3-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 18564279
1-[3-(dimethylamino)propyl]-3-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7545082
N-[4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]phenyl]acetamide
CID 7545434

Frequently Asked Questions

What is the IUPAC name of diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium?
The IUPAC name of diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium (CID 7545103) is diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium.
What is the SMILES notation for diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium?
The canonical SMILES for diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium is CC[NH+](CC)CCC[C@@H](C)NC(=O)N[C@H]1CC(=O)N(c2ccc(OC)cc2)C1.
What is the InChIKey of diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium?
The InChIKey is OSEJNJNIXQLKJO-SJORKVTESA-O. The full InChI is InChI=1S/C21H34N4O3/c1-5-24(6-2)13-7-8-16(3)22-21(27)23-17-14-20(26)25(15-17)18-9-11-19(28-4)12-10-18/h9-12,16-17H,5-8,13-15H2,1-4H3,(H2,22,23,27)/p+1/t16-,17+/m1/s1.
What are the key properties of diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium?
diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium has a molecular weight of 391.54 g/mol, XLogP of 1.19, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4R)-4-[[(3S)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carbamoylamino]pentyl]azanium is sourced from PubChem (CID 7545103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).